#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2iwt h ALA 1 N 0.00 0.08 -2.52 0.00 0.00 -2.09 -3.45 119.26 111.28 2iwt h ALA 1 Ca 0.00 -0.46 -0.50 0.00 0.00 0.00 0.00 54.91 53.95 2iwt h ALA 1 Cb 0.00 0.00 0.08 0.00 0.00 0.00 0.00 17.79 17.88 2iwt h ALA 1 CO 0.00 0.15 0.40 -0.51 0.00 0.00 0.00 179.25 179.29 2iwt s ASP 2 N -6.37 5.50 0.41 0.00 1.01 -1.26 -4.98 116.67 110.99 2iwt s ASP 2 Ca -0.15 2.08 -0.26 0.00 0.71 0.00 0.00 52.55 54.93 2iwt s ASP 2 Cb 0.02 -2.57 -0.09 0.00 1.01 0.00 0.00 42.92 41.30 2iwt s ASP 2 CO 0.76 -1.37 1.37 -2.84 0.21 0.00 0.00 175.17 173.31 2iwt s PRO 3 N -3.65 3.90 0.79 8.23 0.02 -1.26 -4.98 135.00 138.05 2iwt s PRO 3 Ca 0.70 2.31 -0.11 0.00 0.02 0.00 0.00 61.00 63.91 2iwt s PRO 3 Cb -0.22 -2.76 0.06 0.00 0.02 0.00 0.00 34.50 31.60 2iwt s PRO 3 CO 0.33 -0.60 1.08 -1.25 -0.33 0.00 0.00 177.00 176.24 2iwt s PRO 4 N -2.27 2.16 0.75 5.54 0.04 -1.26 -4.70 135.00 135.25 2iwt s PRO 4 Ca 0.57 0.93 -0.11 0.00 0.04 0.00 0.00 61.00 62.44 2iwt s PRO 4 Cb -0.41 -1.90 0.04 0.00 0.04 0.00 0.00 34.50 32.26 2iwt s PRO 4 CO 0.54 -1.64 1.08 -2.14 0.04 0.00 0.00 177.00 174.87 2iwt s PRO 5 N -4.99 2.47 0.28 0.56 0.02 -1.26 -1.98 135.00 130.10 2iwt s PRO 5 Ca 0.61 1.12 -0.11 0.00 0.02 0.00 0.00 61.00 62.64 2iwt s PRO 5 Cb -0.16 -1.93 -0.07 0.00 0.02 0.00 0.00 34.50 32.36 2iwt s PRO 5 CO 0.56 -1.47 0.63 0.08 -0.33 0.00 0.00 177.00 176.46 2iwt s VAL 6 N -2.92 4.85 0.09 3.83 1.01 -0.21 -4.71 120.40 122.35 2iwt s VAL 6 Ca 0.60 0.58 0.08 0.00 0.00 0.00 0.00 61.98 63.25 2iwt s VAL 6 Cb -0.16 -3.64 -0.03 0.00 0.00 0.00 0.00 36.38 32.55 2iwt s VAL 6 CO 0.55 -0.18 -0.21 -1.00 0.00 0.00 0.00 175.10 174.26 2iwt s HIS 7 N -1.95 1.81 0.37 5.22 3.76 -1.26 -1.48 115.29 121.76 2iwt s HIS 7 Ca 0.49 -0.41 -0.04 0.00 -0.15 0.00 0.00 55.06 54.96 2iwt s HIS 7 Cb -0.11 -1.01 0.08 0.00 1.11 0.00 0.00 32.58 32.65 2iwt s HIS 7 CO 0.22 0.18 0.51 -0.40 -0.85 0.00 0.00 174.74 174.40 2iwt n ASP 8 N 1.27 0.27 0.04 1.40 5.68 0.52 -4.56 116.55 121.17 2iwt n ASP 8 Ca -0.19 -1.33 0.08 0.00 -0.50 0.00 0.00 54.79 52.86 2iwt n ASP 8 Cb 0.53 -0.37 0.36 0.00 -1.14 0.00 0.00 41.12 40.51 2iwt n ASP 8 CO 0.00 0.00 0.00 0.35 -1.33 0.00 0.00 177.20 176.22 2iwt n THR 9 N -2.45 1.00 -0.18 2.12 -2.24 -0.13 -1.83 114.28 110.57 2iwt n THR 9 Ca 0.07 0.27 0.11 0.00 -2.27 0.00 0.00 64.05 62.23 2iwt n THR 9 Cb 0.25 -1.09 0.28 0.00 -2.10 0.00 0.00 70.33 67.66 2iwt n THR 9 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 2iwt n ASP 10 N -1.75 3.73 0.00 3.42 8.00 -1.26 -4.95 116.55 123.74 2iwt n ASP 10 Ca 0.03 -1.99 0.00 0.00 0.71 0.00 0.00 54.79 53.54 2iwt n ASP 10 Cb 0.18 -0.40 0.00 0.00 -0.02 0.00 0.00 41.12 40.87 2iwt n ASP 10 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2iwt n GLY 11 N 1.50 1.73 3.86 0.44 0.00 -0.76 -5.03 105.19 106.93 2iwt n GLY 11 Ca 0.22 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.93 2iwt n GLY 11 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2iwt s HIS 12 N -3.40 3.43 0.39 1.61 3.76 -1.26 -4.71 115.29 115.11 2iwt s HIS 12 Ca 0.00 1.17 -0.26 0.00 -0.15 0.00 0.00 55.06 55.82 2iwt s HIS 12 Cb 0.00 -2.53 -0.09 0.00 1.11 0.00 0.00 32.58 31.08 2iwt s HIS 12 CO 0.00 -0.08 1.25 -1.21 -0.85 0.00 0.00 174.74 173.85 2iwt s GLU 13 N -3.59 4.04 0.17 1.40 2.02 -1.26 -0.36 118.70 121.12 2iwt s GLU 13 Ca 0.53 2.05 -0.30 0.00 0.02 0.00 0.00 54.97 57.27 2iwt s GLU 13 Cb -0.10 -2.77 -0.07 0.00 0.10 0.00 0.00 34.13 31.29 2iwt s GLU 13 CO 0.26 -0.39 1.11 -0.51 0.02 0.00 0.00 175.26 175.75 2iwt s LEU 14 N -2.38 4.48 0.10 1.80 1.02 -0.55 -4.81 118.68 118.35 2iwt s LEU 14 Ca 0.56 2.09 0.07 0.00 0.02 0.00 0.00 54.13 56.88 2iwt s LEU 14 Cb -0.36 -3.60 -0.04 0.00 0.02 0.00 0.00 46.19 42.21 2iwt s LEU 14 CO 0.46 -0.24 -0.12 -0.13 0.02 0.00 0.00 176.35 176.34 2iwt s ARG 15 N -0.28 2.07 0.00 1.70 0.52 -1.26 -0.72 118.95 120.97 2iwt s ARG 15 Ca 0.50 -1.05 0.29 0.00 -0.52 0.00 0.00 55.73 54.96 2iwt s ARG 15 Cb -0.30 -2.27 1.56 0.00 0.52 0.00 0.00 34.95 34.46 2iwt s ARG 15 CO 0.35 0.50 2.05 0.00 0.02 0.00 0.00 175.30 178.22 2iwt n ALA 16 N 0.74 2.49 -1.12 2.13 0.00 -0.35 -3.19 120.51 121.21 2iwt n ALA 16 Ca -0.14 -0.15 0.06 0.00 0.00 0.00 0.00 53.44 53.21 2iwt n ALA 16 Cb 0.52 -1.48 0.23 0.00 0.00 0.00 0.00 19.45 18.72 2iwt n ALA 16 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 2iwt n ASP 17 N -1.21 3.31 -4.29 0.00 5.68 -1.26 -4.68 116.55 114.10 2iwt n ASP 17 Ca 0.16 -3.21 -0.15 0.00 -0.50 0.00 0.00 54.79 51.09 2iwt n ASP 17 Cb 0.20 -0.55 -0.10 0.00 -1.14 0.00 0.00 41.12 39.53 2iwt n ASP 17 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 2iwt s ALA 18 N -2.94 1.58 0.07 2.12 0.00 -1.19 -5.16 121.76 116.23 2iwt s ALA 18 Ca 0.41 -1.76 0.06 0.00 0.00 0.00 0.00 51.96 50.67 2iwt s ALA 18 Cb 0.35 0.88 -0.04 0.00 0.00 0.00 0.00 23.12 24.31 2iwt s ALA 18 CO 0.06 -0.41 -0.12 -0.80 0.00 0.00 0.00 175.76 174.49 2iwt s ASN 19 N -3.26 4.27 0.01 0.00 0.01 -1.26 -4.50 114.94 110.21 2iwt s ASN 19 Ca 0.33 -0.35 -0.00 0.00 -0.71 0.00 0.00 52.86 52.12 2iwt s ASN 19 Cb 0.07 -0.82 -0.01 0.00 0.41 0.00 0.00 41.25 40.90 2iwt s ASN 19 CO 0.10 0.22 -0.01 -0.31 -1.51 0.00 0.00 177.10 175.59 2iwt s TYR 20 N -1.09 0.18 0.05 2.20 1.51 -0.82 -0.68 117.35 118.71 2iwt s TYR 20 Ca 0.18 -0.37 -0.19 0.00 -1.01 0.00 0.00 57.07 55.68 2iwt s TYR 20 Cb -0.11 -0.13 -0.06 0.00 -0.11 0.00 0.00 41.96 41.54 2iwt s TYR 20 CO 0.10 -0.15 0.55 0.71 -1.11 0.00 0.00 175.55 175.65 2iwt s TYR 21 N -1.09 3.78 -0.87 2.71 2.02 -0.04 -0.55 117.35 123.31 2iwt s TYR 21 Ca -0.12 1.23 -0.11 0.00 -0.37 0.00 0.00 57.07 57.70 2iwt s TYR 21 Cb -0.07 -2.48 0.23 0.00 -0.40 0.00 0.00 41.96 39.23 2iwt s TYR 21 CO -0.01 0.57 0.81 0.08 -1.57 0.00 0.00 175.55 175.43 2iwt s VAL 22 N -1.01 5.42 0.51 0.71 1.01 -1.26 -2.09 120.40 123.69 2iwt s VAL 22 Ca 0.28 -2.81 -0.10 0.00 0.00 0.00 0.00 61.98 59.35 2iwt s VAL 22 Cb -0.19 -4.34 -0.05 0.00 0.00 0.00 0.00 36.38 31.80 2iwt s VAL 22 CO 0.18 -1.05 0.89 -0.76 0.00 0.00 0.00 175.10 174.36 2iwt s LEU 23 N -0.26 3.54 0.30 3.92 1.43 -0.85 -2.91 118.68 123.85 2iwt s LEU 23 Ca 0.21 1.23 -0.28 0.00 -1.03 0.00 0.00 54.13 54.26 2iwt s LEU 23 Cb -0.11 -4.19 -0.09 0.00 0.03 0.00 0.00 46.19 41.82 2iwt s LEU 23 CO -0.08 -0.63 1.04 -0.55 0.23 0.00 0.00 176.35 176.35 2iwt s SER 24 N -3.77 7.25 0.23 2.29 0.15 -1.24 -1.60 113.70 117.00 2iwt s SER 24 Ca 0.52 2.12 0.00 0.00 0.70 0.00 0.00 55.95 59.29 2iwt s SER 24 Cb -0.10 -2.61 0.24 0.00 -1.71 0.00 0.00 66.02 61.83 2iwt s SER 24 CO 0.43 -0.15 1.59 0.00 1.20 0.00 0.00 173.24 176.31 2iwt h ALA 25 N 3.55 0.86 -2.72 5.45 0.00 -1.52 -3.37 119.26 121.51 2iwt h ALA 25 Ca -0.47 -0.46 -0.72 0.00 0.00 0.00 0.00 54.91 53.26 2iwt h ALA 25 Cb 1.21 -0.10 -0.30 0.00 0.00 0.00 0.00 17.79 18.60 2iwt h ALA 25 CO 0.66 0.65 -0.39 1.21 0.00 0.00 0.00 179.25 181.38 2iwt s ASN 26 N -6.88 5.67 0.00 0.00 3.84 -1.26 -4.96 114.94 111.35 2iwt s ASN 26 Ca -0.06 -1.99 0.03 0.00 0.21 0.00 0.00 52.86 51.04 2iwt s ASN 26 Cb 0.12 -1.99 0.14 0.00 -0.55 0.00 0.00 41.25 38.97 2iwt s ASN 26 CO 0.81 -0.66 0.98 0.54 -2.79 0.00 0.00 177.10 175.99 2iwt n ARG 27 N 4.78 0.03 0.00 0.43 5.12 -1.26 -1.07 116.66 124.69 2iwt n ARG 27 Ca -0.06 0.33 0.15 0.00 -1.93 0.00 0.00 57.85 56.34 2iwt n ARG 27 Cb 0.41 -1.50 0.74 0.00 -1.16 0.00 0.00 32.46 30.95 2iwt n ARG 27 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 2iwt n ALA 28 N -1.37 2.64 -0.56 7.54 0.00 -1.26 -3.05 120.51 124.46 2iwt n ALA 28 Ca 0.01 -0.22 0.07 0.00 0.00 0.00 0.00 53.44 53.31 2iwt n ALA 28 Cb 0.03 -1.42 0.23 0.00 0.00 0.00 0.00 19.45 18.29 2iwt n ALA 28 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 2iwt n HIS 29 N -1.01 0.82 0.00 0.00 8.25 -0.23 -5.02 115.22 118.03 2iwt n HIS 29 Ca 0.17 -0.66 0.00 0.00 -0.26 0.00 0.00 57.72 56.97 2iwt n HIS 29 Cb 0.23 -0.17 0.00 0.00 1.12 0.00 0.00 29.99 31.17 2iwt n HIS 29 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 2iwt n GLY 30 N 0.25 1.05 0.00 -1.41 0.00 -1.17 -4.98 105.19 98.92 2iwt n GLY 30 Ca 0.18 -2.28 0.00 0.00 0.00 0.00 0.00 46.02 43.91 2iwt n GLY 30 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2iwt n GLY 31 N -0.85 2.26 1.33 -0.02 0.00 0.13 -4.26 105.19 103.79 2iwt n GLY 31 Ca 0.00 -1.89 -0.11 0.00 0.00 0.00 0.00 46.02 44.02 2iwt n GLY 31 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2iwt n GLY 32 N 5.00 -2.36 3.91 -0.02 0.00 -0.71 -3.73 105.19 107.28 2iwt n GLY 32 Ca 0.00 -1.50 -0.29 0.00 0.00 0.00 0.00 46.02 44.23 2iwt n GLY 32 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2iwt s LEU 33 N 0.00 4.28 0.00 0.99 1.43 -1.14 -1.54 118.68 122.70 2iwt s LEU 33 Ca 0.27 0.20 0.00 0.00 -1.03 0.00 0.00 54.13 53.57 2iwt s LEU 33 Cb -0.02 -2.88 0.00 0.00 0.03 0.00 0.00 46.19 43.32 2iwt s LEU 33 CO 0.20 0.13 0.00 1.07 0.23 0.00 0.00 176.35 177.98 2iwt n THR 34 N 0.02 0.00 -4.76 5.49 5.66 0.50 -0.47 114.28 120.72 2iwt n THR 34 Ca -0.06 0.00 -0.30 0.00 -3.05 0.00 0.00 64.05 60.64 2iwt n THR 34 Cb 0.52 0.00 -0.14 0.00 -1.55 0.00 0.00 70.33 69.16 2iwt n THR 34 CO 0.00 0.00 0.00 -0.04 -3.05 0.00 0.00 175.07 171.98 2iwt s MET 35 N -0.18 1.79 -0.19 1.09 -1.94 -1.26 -1.14 119.30 117.48 2iwt s MET 35 Ca 0.00 -1.13 -0.28 0.00 -1.71 0.00 0.00 55.69 52.58 2iwt s MET 35 Cb 0.00 -2.01 0.10 0.00 2.01 0.00 0.00 34.83 34.93 2iwt s MET 35 CO 0.00 0.51 0.89 0.00 -0.01 0.00 0.00 175.02 176.41 2iwt s ALA 36 N -0.88 -1.88 0.75 3.03 0.00 -0.43 -4.88 121.76 117.48 2iwt s ALA 36 Ca 0.13 1.69 -0.12 0.00 0.00 0.00 0.00 51.96 53.66 2iwt s ALA 36 Cb -0.10 -0.85 0.04 0.00 0.00 0.00 0.00 23.12 22.21 2iwt s ALA 36 CO 0.03 -0.31 1.11 -1.25 0.00 0.00 0.00 175.76 175.35 2iwt s PRO 37 N -0.48 2.45 -0.11 0.00 0.04 -1.26 0.53 135.00 136.18 2iwt s PRO 37 Ca -0.02 0.45 -0.31 0.00 0.04 0.00 0.00 61.00 61.16 2iwt s PRO 37 Cb -0.02 -1.98 0.12 0.00 0.04 0.00 0.00 34.50 32.66 2iwt s PRO 37 CO 0.01 -1.32 1.03 0.20 0.04 0.00 0.00 177.00 176.96 2iwt s GLY 38 N -4.26 -0.34 -1.19 0.56 0.00 -1.23 -4.84 107.32 96.02 2iwt s GLY 38 Ca 0.60 1.53 -0.01 0.00 0.00 0.00 0.00 44.72 46.84 2iwt s GLY 38 CO 0.52 0.61 0.96 1.42 0.00 0.00 0.00 173.10 176.61 2iwt n HIS 39 N 0.08 -2.20 0.00 1.90 8.25 -1.26 -2.31 115.22 119.69 2iwt n HIS 39 Ca -0.06 0.92 0.00 0.00 -0.26 0.00 0.00 57.72 58.32 2iwt n HIS 39 Cb 0.60 -4.88 0.00 0.00 1.12 0.00 0.00 29.99 26.82 2iwt n HIS 39 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 2iwt n GLY 40 N -1.19 2.31 3.80 -1.41 0.00 -1.26 -4.98 105.19 102.46 2iwt n GLY 40 Ca -0.26 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.42 2iwt n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2iwt s ARG 41 N 0.00 3.77 -0.11 1.61 1.81 -0.98 -4.97 118.95 120.08 2iwt s ARG 41 Ca 0.00 1.29 0.06 0.00 -1.72 0.00 0.00 55.73 55.36 2iwt s ARG 41 Cb 0.00 -2.09 -0.11 0.00 -0.45 0.00 0.00 34.95 32.30 2iwt s ARG 41 CO 0.00 -0.45 -0.02 0.72 -0.68 0.00 0.00 175.30 174.87 2iwt n HIS 42 N -1.15 0.00 -3.80 -0.53 8.25 -1.26 -3.56 115.22 113.17 2iwt n HIS 42 Ca 0.09 0.00 -0.12 0.00 -0.26 0.00 0.00 57.72 57.43 2iwt n HIS 42 Cb 0.53 -0.49 -0.09 0.00 1.12 0.00 0.00 29.99 31.06 2iwt n HIS 42 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 2iwt s PRO 44 N -1.69 0.73 0.39 0.00 0.04 -1.26 -5.08 135.00 128.13 2iwt s PRO 44 Ca -0.11 -0.11 -0.23 0.00 0.04 0.00 0.00 61.00 60.58 2iwt s PRO 44 Cb -0.05 -1.83 -0.10 0.00 0.04 0.00 0.00 34.50 32.56 2iwt s PRO 44 CO 0.01 -2.40 0.96 -0.51 0.04 0.00 0.00 177.00 175.10 2iwt s LEU 45 N -6.01 4.09 0.29 -3.56 2.01 -1.26 -4.78 118.68 109.46 2iwt s LEU 45 Ca 0.69 1.78 -0.09 0.00 0.01 0.00 0.00 54.13 56.52 2iwt s LEU 45 Cb -0.08 -4.33 -0.06 0.00 0.01 0.00 0.00 46.19 41.72 2iwt s LEU 45 CO 0.53 -0.29 0.61 -0.36 1.01 0.00 0.00 176.35 177.85 2iwt s PHE 46 N -1.93 3.45 -0.18 0.29 0.40 0.19 -2.60 117.98 117.60 2iwt s PHE 46 Ca 0.58 0.86 -0.27 0.00 -0.60 0.00 0.00 56.93 57.50 2iwt s PHE 46 Cb -0.14 -2.27 -0.01 0.00 0.51 0.00 0.00 43.02 41.12 2iwt s PHE 46 CO 0.18 0.14 0.92 0.08 0.70 0.00 0.00 175.22 177.25 2iwt s VAL 47 N -2.04 4.80 0.39 -0.44 1.01 -0.81 -1.32 120.40 122.00 2iwt s VAL 47 Ca 0.48 1.82 0.04 0.00 0.00 0.00 0.00 61.98 64.31 2iwt s VAL 47 Cb -0.11 -4.22 -0.03 0.00 0.00 0.00 0.00 36.38 32.02 2iwt s VAL 47 CO 0.26 -0.04 0.11 -0.94 0.00 0.00 0.00 175.10 174.49 2iwt s SER 48 N 1.17 2.69 -0.19 3.32 1.04 -0.29 -1.51 113.70 119.93 2iwt s SER 48 Ca 0.42 -1.59 -0.02 0.00 0.48 0.00 0.00 55.95 55.23 2iwt s SER 48 Cb -0.16 0.36 -0.01 0.00 0.10 0.00 0.00 66.02 66.30 2iwt s SER 48 CO 0.12 -0.85 -0.08 -1.58 0.98 0.00 0.00 173.24 171.83 2iwt s GLN 49 N -3.77 3.38 0.09 4.02 0.74 -0.21 -0.37 119.66 123.54 2iwt s GLN 49 Ca 0.26 -0.65 -0.31 0.00 0.05 0.00 0.00 55.36 54.72 2iwt s GLN 49 Cb 0.04 -2.87 -0.09 0.00 1.10 0.00 0.00 33.01 31.20 2iwt s GLN 49 CO 0.14 -0.05 1.66 0.34 -0.55 0.00 0.00 175.29 176.83 2iwt s ASP 50 N 1.06 6.58 0.02 6.67 -1.08 -0.59 -4.37 116.67 124.96 2iwt s ASP 50 Ca 0.00 2.54 0.15 0.00 -0.52 0.00 0.00 52.55 54.73 2iwt s ASP 50 Cb -0.15 -2.57 0.65 0.00 -1.46 0.00 0.00 42.92 39.39 2iwt s ASP 50 CO -0.01 -0.89 1.48 -0.81 0.52 0.00 0.00 175.17 175.46 2iwt n PRO 51 N 5.35 0.01 -3.12 4.34 -0.04 -1.26 0.19 135.00 140.47 2iwt n PRO 51 Ca 0.16 0.26 -0.43 0.00 -0.04 0.00 0.00 63.50 63.45 2iwt n PRO 51 Cb 0.40 -1.52 -0.07 0.00 -0.04 0.00 0.00 33.50 32.27 2iwt n PRO 51 CO 0.00 0.00 0.00 1.21 -0.04 0.00 0.00 175.50 176.67 2iwt s ASN 52 N -3.08 6.32 0.62 3.54 3.84 -1.26 -4.32 114.94 120.60 2iwt s ASN 52 Ca 0.07 -0.34 0.29 0.00 0.21 0.00 0.00 52.86 53.09 2iwt s ASN 52 Cb 0.10 -2.32 1.55 0.00 -0.55 0.00 0.00 41.25 40.03 2iwt s ASN 52 CO 0.27 -0.77 1.92 1.23 -2.79 0.00 0.00 177.10 176.96 2iwt h GLY 53 N 9.67 0.00 2.00 1.21 0.00 -1.74 -0.40 103.07 113.81 2iwt h GLY 53 Ca -0.25 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.08 2iwt h GLY 53 CO 0.89 0.00 0.00 1.46 0.00 0.00 0.00 176.54 178.89 2iwt h GLN 54 N 0.00 0.00 -6.39 4.80 1.08 -1.88 -3.42 115.11 109.29 2iwt h GLN 54 Ca 0.11 0.00 -0.54 0.00 -1.45 0.00 0.00 58.65 56.77 2iwt h GLN 54 Cb 0.89 0.00 -0.03 0.00 -0.05 0.00 0.00 27.48 28.29 2iwt h GLN 54 CO -0.00 0.00 0.19 -1.01 -0.95 0.00 0.00 178.83 177.06 2iwt s HIS 55 N -3.21 3.79 -0.72 2.96 3.76 -0.17 -4.98 115.29 116.72 2iwt s HIS 55 Ca 0.07 1.56 0.26 0.00 -0.15 0.00 0.00 55.06 56.80 2iwt s HIS 55 Cb 0.06 -2.84 0.67 0.00 1.11 0.00 0.00 32.58 31.57 2iwt s HIS 55 CO 0.66 0.32 1.62 -0.25 -0.85 0.00 0.00 174.74 176.25 2iwt n ASP 56 N 2.50 0.73 0.00 1.40 8.00 -1.26 -1.73 116.55 126.19 2iwt n ASP 56 Ca -0.03 0.40 0.00 0.00 0.71 0.00 0.00 54.79 55.88 2iwt n ASP 56 Cb 0.50 -0.44 0.00 0.00 -0.02 0.00 0.00 41.12 41.16 2iwt n ASP 56 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2iwt n GLY 57 N 1.33 -0.83 3.89 0.44 0.00 -1.26 -3.77 105.19 104.99 2iwt n GLY 57 Ca 0.05 -1.17 -0.32 0.00 0.00 0.00 0.00 46.02 44.57 2iwt n GLY 57 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2iwt s PHE 58 N 0.00 3.48 0.48 1.61 0.08 0.38 -4.92 117.98 119.08 2iwt s PHE 58 Ca 0.00 0.28 -0.19 0.00 0.12 0.00 0.00 56.93 57.14 2iwt s PHE 58 Cb 0.00 -1.78 -0.09 0.00 -0.57 0.00 0.00 43.02 40.58 2iwt s PHE 58 CO 0.00 0.61 0.98 -1.25 -0.10 0.00 0.00 175.22 175.46 2iwt s PRO 59 N -2.15 4.03 0.27 0.24 0.04 -1.26 -4.47 135.00 131.70 2iwt s PRO 59 Ca 0.30 1.09 0.12 0.00 0.04 0.00 0.00 61.00 62.55 2iwt s PRO 59 Cb -0.13 -2.15 -0.05 0.00 0.04 0.00 0.00 34.50 32.22 2iwt s PRO 59 CO 0.22 -0.20 -0.20 0.14 0.04 0.00 0.00 177.00 176.99 2iwt s VAL 60 N -2.33 2.49 -0.10 -0.36 -7.23 0.28 -0.57 120.40 112.59 2iwt s VAL 60 Ca 0.62 -2.35 0.02 0.00 -1.81 0.00 0.00 61.98 58.46 2iwt s VAL 60 Cb -0.11 -2.29 -0.01 0.00 0.56 0.00 0.00 36.38 34.53 2iwt s VAL 60 CO 0.22 -0.37 -0.17 -0.60 -0.31 0.00 0.00 175.10 173.87 2iwt s ARG 61 N -3.41 3.03 -0.17 4.82 6.06 0.52 -1.94 118.95 127.85 2iwt s ARG 61 Ca 0.29 -0.76 -0.01 0.00 -2.50 0.00 0.00 55.73 52.75 2iwt s ARG 61 Cb -0.05 -2.44 -0.00 0.00 0.06 0.00 0.00 34.95 32.51 2iwt s ARG 61 CO 0.15 0.31 -0.13 0.42 -2.50 0.00 0.00 175.30 173.55 2iwt s ILE 62 N 0.07 2.83 -0.10 4.11 1.01 -1.26 -2.18 121.20 125.69 2iwt s ILE 62 Ca -0.07 -0.70 0.04 0.00 0.00 0.00 0.00 60.65 59.91 2iwt s ILE 62 Cb -0.15 -2.22 0.00 0.00 0.01 0.00 0.00 42.46 40.10 2iwt s ILE 62 CO 0.05 0.49 -0.23 -0.89 0.00 0.00 0.00 174.94 174.36 2iwt s THR 63 N 1.01 2.00 0.37 2.92 2.01 -0.42 -4.28 115.64 119.25 2iwt s THR 63 Ca -0.01 -0.98 -0.27 0.00 0.31 0.00 0.00 61.69 60.73 2iwt s THR 63 Cb -0.15 -1.73 -0.11 0.00 0.01 0.00 0.00 72.50 70.52 2iwt s THR 63 CO -0.02 0.55 1.37 -2.65 -0.69 0.00 0.00 174.62 173.17 2iwt n PRO 64 N 3.59 2.31 -0.05 4.92 -0.02 -1.26 0.04 135.00 144.53 2iwt n PRO 64 Ca -0.19 0.81 -0.11 0.00 -2.02 0.00 0.00 63.50 61.99 2iwt n PRO 64 Cb 0.53 -2.48 -0.05 0.00 -0.02 0.00 0.00 33.50 31.47 2iwt n PRO 64 CO 0.00 0.00 0.00 -0.92 1.98 0.00 0.00 175.50 176.56 2iwt h TYR 65 N 2.61 0.30 0.00 6.00 3.20 -1.30 -3.44 116.97 124.34 2iwt h TYR 65 Ca -0.48 -0.04 0.00 0.00 3.14 0.00 0.00 58.73 61.35 2iwt h TYR 65 Cb 1.27 -0.08 0.00 0.00 1.54 0.00 0.00 36.73 39.46 2iwt h TYR 65 CO 0.51 0.42 0.00 0.41 -1.64 0.00 0.00 178.16 177.86 2iwt n GLY 66 N -0.51 0.46 3.73 1.82 0.00 -1.26 -4.97 105.19 104.46 2iwt n GLY 66 Ca -0.05 -0.05 -0.39 0.00 0.00 0.00 0.00 46.02 45.53 2iwt n GLY 66 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2iwt s VAL 67 N 0.00 5.02 -0.19 1.61 1.01 -1.26 -4.99 120.40 121.60 2iwt s VAL 67 Ca 0.00 1.35 -0.29 0.00 0.00 0.00 0.00 61.98 63.05 2iwt s VAL 67 Cb 0.00 -3.99 -0.05 0.00 0.00 0.00 0.00 36.38 32.33 2iwt s VAL 67 CO 0.00 0.30 2.06 0.00 0.00 0.00 0.00 175.10 177.46 2iwt s ALA 68 N 0.54 2.95 0.64 5.51 0.00 -1.26 -4.94 121.76 125.19 2iwt s ALA 68 Ca 0.35 0.78 -0.18 0.00 0.00 0.00 0.00 51.96 52.91 2iwt s ALA 68 Cb -0.18 -4.00 -0.02 0.00 0.00 0.00 0.00 23.12 18.92 2iwt s ALA 68 CO 0.17 -2.47 1.16 -2.30 0.00 0.00 0.00 175.76 172.31 2iwt n PRO 69 N 8.39 1.00 0.22 0.00 -0.02 -1.26 -4.89 135.00 138.45 2iwt n PRO 69 Ca 0.26 0.39 0.06 0.00 -2.02 0.00 0.00 63.50 62.19 2iwt n PRO 69 Cb 0.45 -2.38 0.51 0.00 -0.02 0.00 0.00 33.50 32.05 2iwt n PRO 69 CO 0.00 0.00 0.00 0.66 1.98 0.00 0.00 175.50 178.14 2iwt h SER 70 N 0.47 0.00 1.28 2.55 4.64 -2.00 -2.27 113.55 118.22 2iwt h SER 70 Ca -0.50 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.82 2iwt h SER 70 Cb 1.35 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.44 2iwt h SER 70 CO 0.52 0.20 -0.23 -2.24 -0.87 0.00 0.00 176.83 174.21 2iwt h ASP 71 N 0.00 0.00 -4.05 4.97 3.04 -2.02 -3.47 116.42 114.89 2iwt h ASP 71 Ca -0.00 -0.08 -0.37 0.00 -3.24 0.00 0.00 57.03 53.34 2iwt h ASP 71 Cb 0.38 0.00 0.00 0.00 -1.04 0.00 0.00 39.33 38.67 2iwt h ASP 71 CO 0.03 0.04 -0.52 0.29 -2.04 0.00 0.00 179.24 177.04 2iwt n LYS 72 N -2.24 -3.16 -3.70 4.15 5.02 -0.85 -4.93 118.16 112.44 2iwt n LYS 72 Ca 0.05 0.81 -0.36 0.00 -2.02 0.00 0.00 58.31 56.78 2iwt n LYS 72 Cb 0.44 -5.54 -0.07 0.00 -0.02 0.00 0.00 35.03 29.84 2iwt n LYS 72 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 2iwt s ILE 73 N -2.98 5.37 -0.05 -0.18 -1.09 -1.26 -1.21 121.20 119.79 2iwt s ILE 73 Ca 0.16 0.37 -0.27 0.00 -2.23 0.00 0.00 60.65 58.68 2iwt s ILE 73 Cb -0.08 -3.52 -0.03 0.00 -1.58 0.00 0.00 42.46 37.25 2iwt s ILE 73 CO 0.20 0.50 0.86 -0.63 -1.23 0.00 0.00 174.94 174.64 2iwt s ILE 74 N -0.23 4.94 0.22 2.92 -1.09 0.10 -4.93 121.20 123.13 2iwt s ILE 74 Ca 0.14 1.77 0.11 0.00 -2.23 0.00 0.00 60.65 60.44 2iwt s ILE 74 Cb -0.13 -4.19 -0.05 0.00 -1.58 0.00 0.00 42.46 36.52 2iwt s ILE 74 CO 0.03 0.17 -0.21 -0.13 -1.23 0.00 0.00 174.94 173.58 2iwt s ARG 75 N 1.10 1.51 1.08 2.79 0.52 -1.26 -1.04 118.95 123.64 2iwt s ARG 75 Ca 0.45 -1.59 -0.13 0.00 -0.52 0.00 0.00 55.73 53.94 2iwt s ARG 75 Cb -0.19 -1.66 0.24 0.00 0.52 0.00 0.00 34.95 33.86 2iwt s ARG 75 CO 0.22 0.33 1.06 -0.51 0.02 0.00 0.00 175.30 176.42 2iwt s LEU 76 N -3.00 1.22 -1.10 2.53 1.43 -0.84 -3.74 118.68 115.19 2iwt s LEU 76 Ca 0.23 1.36 -0.14 0.00 -1.03 0.00 0.00 54.13 54.55 2iwt s LEU 76 Cb -0.06 -3.41 0.14 0.00 0.03 0.00 0.00 46.19 42.89 2iwt s LEU 76 CO 0.11 -3.67 0.35 -1.20 0.23 0.00 0.00 176.35 172.16 2iwt n SER 77 N -4.55 -1.38 -4.01 2.29 7.64 -0.72 -4.81 113.62 108.07 2iwt n SER 77 Ca 0.04 -0.56 -0.26 0.00 1.01 0.00 0.00 58.87 59.10 2iwt n SER 77 Cb 0.56 -1.25 -0.17 0.00 -1.01 0.00 0.00 64.21 62.34 2iwt n SER 77 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 2iwt s THR 78 N -2.59 1.19 0.28 0.44 2.01 -1.25 -5.05 115.64 110.68 2iwt s THR 78 Ca 0.49 -0.48 -0.30 0.00 0.31 0.00 0.00 61.69 61.70 2iwt s THR 78 Cb -0.28 -1.11 -0.12 0.00 0.01 0.00 0.00 72.50 71.00 2iwt s THR 78 CO 0.60 0.38 1.62 0.47 -0.69 0.00 0.00 174.62 176.99 2iwt n ASP 79 N 4.08 3.91 -3.99 3.53 8.00 -1.26 -4.54 116.55 126.27 2iwt n ASP 79 Ca -0.20 1.13 -0.09 0.00 0.71 0.00 0.00 54.79 56.34 2iwt n ASP 79 Cb 0.51 -1.59 -0.08 0.00 -0.02 0.00 0.00 41.12 39.94 2iwt n ASP 79 CO 0.00 0.00 0.00 0.68 -0.39 0.00 0.00 177.20 177.49 2iwt s VAL 80 N 0.17 0.12 -0.03 2.53 -7.23 -0.21 -0.86 120.40 114.88 2iwt s VAL 80 Ca 0.66 -1.49 0.02 0.00 -1.81 0.00 0.00 61.98 59.35 2iwt s VAL 80 Cb -0.49 -1.68 -0.03 0.00 0.56 0.00 0.00 36.38 34.73 2iwt s VAL 80 CO 0.46 -0.54 -0.06 -0.13 -0.31 0.00 0.00 175.10 174.52 2iwt s ARG 81 N -3.94 2.68 -0.06 4.82 0.52 0.11 -1.86 118.95 121.21 2iwt s ARG 81 Ca 0.13 -0.62 0.04 0.00 -0.52 0.00 0.00 55.73 54.76 2iwt s ARG 81 Cb 0.05 -2.57 0.00 0.00 0.52 0.00 0.00 34.95 32.95 2iwt s ARG 81 CO -0.04 0.64 -0.17 0.42 0.02 0.00 0.00 175.30 176.16 2iwt s ILE 82 N -0.93 1.44 -0.02 1.52 1.01 -1.26 -1.31 121.20 121.66 2iwt s ILE 82 Ca 0.15 -0.70 -0.06 0.00 0.00 0.00 0.00 60.65 60.04 2iwt s ILE 82 Cb -0.11 -1.26 0.01 0.00 0.01 0.00 0.00 42.46 41.11 2iwt s ILE 82 CO 0.05 0.42 0.13 -0.94 0.00 0.00 0.00 174.94 174.60 2iwt s SER 83 N 0.24 -0.04 0.23 3.58 1.04 -0.93 0.03 113.70 117.85 2iwt s SER 83 Ca -0.09 -0.01 -0.30 0.00 0.48 0.00 0.00 55.95 56.03 2iwt s SER 83 Cb -0.13 0.24 -0.09 0.00 0.10 0.00 0.00 66.02 66.14 2iwt s SER 83 CO 0.03 -0.24 1.07 -0.36 0.98 0.00 0.00 173.24 174.73 2iwt s PHE 84 N -0.79 3.66 -1.09 5.02 0.08 -0.77 -0.36 117.98 123.73 2iwt s PHE 84 Ca -0.09 1.69 -0.07 0.00 0.12 0.00 0.00 56.93 58.58 2iwt s PHE 84 Cb -0.05 -3.23 0.28 0.00 -0.57 0.00 0.00 43.02 39.45 2iwt s PHE 84 CO 0.01 -0.39 1.15 0.54 -0.10 0.00 0.00 175.22 176.42 2iwt n ARG 85 N 1.78 3.62 -3.42 0.44 5.12 0.27 -4.80 116.66 119.66 2iwt n ARG 85 Ca 0.00 -4.48 -0.12 0.00 -1.93 0.00 0.00 57.85 51.32 2iwt n ARG 85 Cb 0.46 -2.53 -0.02 0.00 -1.16 0.00 0.00 32.46 29.21 2iwt n ARG 85 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 2iwt s ALA 86 N -1.58 -1.61 0.40 7.54 0.00 -1.26 -4.53 121.76 120.72 2iwt s ALA 86 Ca 0.31 0.51 -0.25 0.00 0.00 0.00 0.00 51.96 52.53 2iwt s ALA 86 Cb -0.07 0.87 -0.08 0.00 0.00 0.00 0.00 23.12 23.84 2iwt s ALA 86 CO -0.05 -0.77 1.17 -0.47 0.00 0.00 0.00 175.76 175.64 2iwt s TYR 87 N -3.72 3.06 -0.08 0.00 5.04 -1.26 -5.00 117.35 115.40 2iwt s TYR 87 Ca 0.01 1.55 0.03 0.00 -2.44 0.00 0.00 57.07 56.22 2iwt s TYR 87 Cb -0.01 -3.39 0.01 0.00 0.35 0.00 0.00 41.96 38.92 2iwt s TYR 87 CO -0.13 -1.32 -0.17 -0.08 -1.34 0.00 0.00 175.55 172.51 2iwt s THR 88 N -1.42 1.49 -1.06 4.34 -1.32 -1.26 -5.00 115.64 111.41 2iwt s THR 88 Ca 0.57 -0.68 0.17 0.00 -1.21 0.00 0.00 61.69 60.53 2iwt s THR 88 Cb -0.31 -1.33 0.16 0.00 -1.51 0.00 0.00 72.50 69.52 2iwt s THR 88 CO 0.38 0.43 1.52 0.35 -2.21 0.00 0.00 174.62 175.10 2iwt n THR 89 N 3.75 0.82 0.73 5.08 -2.24 -1.26 -1.50 114.28 119.66 2iwt n THR 89 Ca -0.21 0.20 0.12 0.00 -2.27 0.00 0.00 64.05 61.89 2iwt n THR 89 Cb 0.52 -0.92 0.26 0.00 -2.10 0.00 0.00 70.33 68.09 2iwt n THR 89 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2iwt n LEU 91 N 1.09 -0.51 0.00 0.00 4.77 -0.56 -4.91 117.00 116.88 2iwt n LEU 91 Ca 0.18 0.30 0.00 0.00 -0.03 0.00 0.00 56.01 56.45 2iwt n LEU 91 Cb 0.52 -1.48 0.00 0.00 -2.33 0.00 0.00 43.42 40.12 2iwt n LEU 91 CO 0.15 -0.04 0.00 0.00 -1.33 0.00 0.00 177.39 176.17 2iwt n GLN 92 N -2.72 3.03 -1.98 3.23 6.02 -1.26 -5.07 117.38 118.63 2iwt n GLN 92 Ca -0.05 0.00 -0.41 0.00 -0.01 0.00 0.00 57.00 56.53 2iwt n GLN 92 Cb 0.54 0.00 -0.02 0.00 1.02 0.00 0.00 30.24 31.78 2iwt n GLN 92 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 177.06 176.50 2iwt s SER 93 N 1.00 6.61 0.00 1.08 0.15 -1.26 -4.91 113.70 116.37 2iwt s SER 93 Ca 0.00 2.75 0.17 0.00 0.70 0.00 0.00 55.95 59.57 2iwt s SER 93 Cb 0.00 -2.63 0.49 0.00 -1.71 0.00 0.00 66.02 62.17 2iwt s SER 93 CO 0.00 -0.71 1.41 0.35 1.20 0.00 0.00 173.24 175.49 2iwt n THR 94 N 1.82 0.99 -2.59 6.45 -2.24 -1.26 -0.67 114.28 116.78 2iwt n THR 94 Ca 0.05 -1.00 -0.40 0.00 -2.27 0.00 0.00 64.05 60.44 2iwt n THR 94 Cb 0.40 0.51 -0.05 0.00 -2.10 0.00 0.00 70.33 69.09 2iwt n THR 94 CO 0.00 0.00 0.00 -0.70 -0.57 0.00 0.00 175.07 173.80 2iwt s GLU 95 N -1.01 4.68 0.33 -0.78 2.12 -1.26 -1.84 118.70 120.95 2iwt s GLU 95 Ca 0.37 1.65 -0.26 0.00 0.36 0.00 0.00 54.97 57.09 2iwt s GLU 95 Cb 0.19 -3.16 -0.09 0.00 0.26 0.00 0.00 34.13 31.33 2iwt s GLU 95 CO 0.26 0.30 1.00 -1.58 -0.54 0.00 0.00 175.26 174.69 2iwt s TRP 96 N -1.22 3.58 -0.06 5.30 0.52 0.10 -4.01 118.94 123.16 2iwt s TRP 96 Ca 0.44 1.74 -0.18 0.00 0.02 0.00 0.00 56.10 58.13 2iwt s TRP 96 Cb -0.29 -3.04 0.04 0.00 -1.15 0.00 0.00 33.47 29.03 2iwt s TRP 96 CO 0.36 -0.12 0.41 -3.38 0.02 0.00 0.00 176.95 174.24 2iwt s HIS 97 N -1.52 -0.35 0.03 -1.98 -3.43 0.18 -4.49 115.29 103.74 2iwt s HIS 97 Ca 0.51 0.66 -0.30 0.00 -0.80 0.00 0.00 55.06 55.12 2iwt s HIS 97 Cb -0.22 0.17 -0.04 0.00 -1.43 0.00 0.00 32.58 31.06 2iwt s HIS 97 CO 0.28 -0.39 1.10 -1.50 -2.00 0.00 0.00 174.74 172.23 2iwt s ILE 98 N -0.90 4.42 -0.06 -5.38 1.10 0.06 -1.21 121.20 119.23 2iwt s ILE 98 Ca -0.10 1.74 -0.29 0.00 -0.51 0.00 0.00 60.65 61.49 2iwt s ILE 98 Cb -0.04 -4.12 -0.07 0.00 0.15 0.00 0.00 42.46 38.39 2iwt s ILE 98 CO 0.04 0.14 2.02 -0.62 -2.11 0.00 0.00 174.94 174.41 2iwt s ASP 99 N 1.02 6.13 0.50 4.50 2.15 0.10 -4.85 116.67 126.22 2iwt s ASP 99 Ca 0.55 2.35 0.33 0.00 0.43 0.00 0.00 52.55 56.22 2iwt s ASP 99 Cb -0.26 -2.52 1.48 0.00 -0.30 0.00 0.00 42.92 41.32 2iwt s ASP 99 CO 0.29 -1.36 1.98 -1.28 -0.17 0.00 0.00 175.17 174.63 2iwt h SER 100 N 12.02 0.00 -2.43 -0.34 0.87 -1.88 -3.42 113.55 118.38 2iwt h SER 100 Ca -0.46 0.00 -0.45 0.00 -1.23 0.00 0.00 61.79 59.65 2iwt h SER 100 Cb 1.23 0.00 0.06 0.00 -0.44 0.00 0.00 62.40 63.25 2iwt h SER 100 CO 0.95 0.00 0.03 -1.61 -0.53 0.00 0.00 176.83 175.67 2iwt s GLU 101 N -3.68 2.20 -0.62 2.24 2.02 -1.26 -5.06 118.70 114.54 2iwt s GLU 101 Ca 0.00 -0.89 0.06 0.00 0.02 0.00 0.00 54.97 54.16 2iwt s GLU 101 Cb 0.10 -2.41 0.28 0.00 0.10 0.00 0.00 34.13 32.19 2iwt s GLU 101 CO 0.46 -1.02 0.81 -0.11 0.02 0.00 0.00 175.26 175.43 2iwt n LEU 102 N -2.56 3.95 -4.72 1.80 7.94 -1.26 -4.57 117.00 117.58 2iwt n LEU 102 Ca 0.11 -5.52 -0.42 0.00 -1.11 0.00 0.00 56.01 49.07 2iwt n LEU 102 Cb 0.60 -0.61 -0.03 0.00 0.53 0.00 0.00 43.42 43.91 2iwt n LEU 102 CO 0.44 2.16 1.11 0.00 -1.11 0.00 0.00 177.39 179.99 2iwt s ALA 103 N -2.79 3.64 -2.06 1.96 0.00 -1.12 -2.26 121.76 119.13 2iwt s ALA 103 Ca 0.43 1.18 0.00 0.00 0.00 0.00 0.00 51.96 53.57 2iwt s ALA 103 Cb 0.19 -3.56 0.00 0.00 0.00 0.00 0.00 23.12 19.75 2iwt s ALA 103 CO -0.05 -0.67 0.00 0.00 0.00 0.00 0.00 175.76 175.04 2iwt n ALA 104 N 4.00 -0.34 -2.98 0.00 0.00 -1.26 -1.67 120.51 118.27 2iwt n ALA 104 Ca 0.12 0.30 -0.13 0.00 0.00 0.00 0.00 53.44 53.73 2iwt n ALA 104 Cb 0.41 -2.00 0.04 0.00 0.00 0.00 0.00 19.45 17.90 2iwt n ALA 104 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2iwt n GLY 105 N -0.59 0.05 3.31 0.00 0.00 -0.96 -5.03 105.19 101.98 2iwt n GLY 105 Ca -0.20 -0.18 -0.14 0.00 0.00 0.00 0.00 46.02 45.50 2iwt n GLY 105 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2iwt s ARG 106 N -5.56 0.60 -0.35 1.61 0.52 -0.67 -5.10 118.95 110.01 2iwt s ARG 106 Ca 0.28 0.30 -0.19 0.00 -0.52 0.00 0.00 55.73 55.61 2iwt s ARG 106 Cb -0.12 0.28 -0.00 0.00 0.52 0.00 0.00 34.95 35.63 2iwt s ARG 106 CO 0.35 -0.12 0.55 0.50 0.02 0.00 0.00 175.30 176.60 2iwt s ARG 107 N -0.41 3.65 0.22 3.54 6.06 -1.26 -2.80 118.95 127.95 2iwt s ARG 107 Ca -0.05 -0.08 0.05 0.00 -2.50 0.00 0.00 55.73 53.15 2iwt s ARG 107 Cb -0.03 -3.80 -0.03 0.00 0.06 0.00 0.00 34.95 31.14 2iwt s ARG 107 CO 0.03 -0.67 0.28 -1.01 -2.50 0.00 0.00 175.30 171.43 2iwt s HIS 108 N 2.49 3.33 -0.20 5.12 3.76 -1.26 -1.30 115.29 127.23 2iwt s HIS 108 Ca 0.21 -0.03 -0.16 0.00 -0.15 0.00 0.00 55.06 54.94 2iwt s HIS 108 Cb -0.15 -1.53 -0.04 0.00 1.11 0.00 0.00 32.58 31.97 2iwt s HIS 108 CO 0.14 0.48 0.38 0.08 -0.85 0.00 0.00 174.74 174.97 2iwt s VAL 109 N -1.96 5.21 0.31 -0.90 1.01 -0.58 0.02 120.40 123.51 2iwt s VAL 109 Ca 0.33 0.68 0.03 0.00 0.00 0.00 0.00 61.98 63.02 2iwt s VAL 109 Cb -0.09 -3.71 -0.05 0.00 0.00 0.00 0.00 36.38 32.52 2iwt s VAL 109 CO 0.27 0.27 0.09 0.27 0.00 0.00 0.00 175.10 176.00 2iwt s ILE 110 N 1.20 0.79 0.00 2.22 -4.36 -0.35 -1.92 121.20 118.78 2iwt s ILE 110 Ca 0.19 -2.00 0.00 0.00 -0.26 0.00 0.00 60.65 58.58 2iwt s ILE 110 Cb -0.15 -2.66 0.00 0.00 1.25 0.00 0.00 42.46 40.91 2iwt s ILE 110 CO 0.08 0.00 0.00 0.35 0.24 0.00 0.00 174.94 175.61 2iwt n THR 111 N -0.62 0.00 -4.38 8.37 -2.24 -1.07 -0.64 114.28 113.70 2iwt n THR 111 Ca -0.01 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.77 2iwt n THR 111 Cb 0.66 -0.45 0.00 0.00 -2.10 0.00 0.00 70.33 68.45 2iwt n THR 111 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2iwt n GLY 112 N 5.00 -1.51 3.76 3.38 0.00 0.15 -4.78 105.19 111.20 2iwt n GLY 112 Ca 0.00 -1.24 -0.36 0.00 0.00 0.00 0.00 46.02 44.42 2iwt n GLY 112 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2iwt s PRO 113 N 0.00 3.25 -0.53 1.61 0.04 -1.26 -4.76 135.00 133.34 2iwt s PRO 113 Ca 0.00 1.73 -0.28 0.00 0.04 0.00 0.00 61.00 62.49 2iwt s PRO 113 Cb 0.00 -2.03 0.03 0.00 0.04 0.00 0.00 34.50 32.54 2iwt s PRO 113 CO 0.00 -0.96 1.15 0.08 0.04 0.00 0.00 177.00 177.31 2iwt s VAL 114 N -1.66 4.12 0.02 -0.36 1.01 -1.26 -4.86 120.40 117.41 2iwt s VAL 114 Ca 0.74 1.02 0.10 0.00 0.00 0.00 0.00 61.98 63.84 2iwt s VAL 114 Cb -0.27 -4.66 -0.14 0.00 0.00 0.00 0.00 36.38 31.31 2iwt s VAL 114 CO 0.31 -1.18 1.24 0.11 0.00 0.00 0.00 175.10 175.57 2iwt h LYS 115 N 9.39 0.00 -2.21 2.72 1.79 -1.97 -3.39 116.57 122.91 2iwt h LYS 115 Ca -0.24 0.00 -0.59 0.00 -2.18 0.00 0.00 60.65 57.64 2iwt h LYS 115 Cb 1.06 0.00 -0.41 0.00 -1.58 0.00 0.00 32.23 31.30 2iwt h LYS 115 CO 1.15 0.78 -0.80 -3.47 -1.08 0.00 0.00 179.45 176.04 2iwt n ASP 116 N -3.26 2.18 -4.36 0.86 4.64 -1.26 -5.11 116.55 110.24 2iwt n ASP 116 Ca -0.02 -3.09 -0.31 0.00 -1.38 0.00 0.00 54.79 49.98 2iwt n ASP 116 Cb 0.89 -0.66 0.18 0.00 -1.04 0.00 0.00 41.12 40.49 2iwt n ASP 116 CO 0.00 0.00 0.00 -0.81 -0.82 0.00 0.00 177.20 175.57 2iwt n PRO 117 N 1.26 -1.54 -4.26 -0.67 -0.04 -1.26 -4.77 135.00 123.72 2iwt n PRO 117 Ca 0.26 -0.42 -0.17 0.00 -0.04 0.00 0.00 63.50 63.12 2iwt n PRO 117 Cb 0.45 -1.86 -0.11 0.00 -0.04 0.00 0.00 33.50 31.95 2iwt n PRO 117 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 2iwt s SER 118 N -2.03 2.07 0.56 3.54 1.04 -1.26 -5.03 113.70 112.59 2iwt s SER 118 Ca 0.59 -0.90 0.26 0.00 0.48 0.00 0.00 55.95 56.38 2iwt s SER 118 Cb -0.17 -0.07 1.41 0.00 0.10 0.00 0.00 66.02 67.29 2iwt s SER 118 CO 0.66 -0.19 1.77 -0.65 0.98 0.00 0.00 173.24 175.81 2iwt h PRO 119 N 3.15 0.00 0.00 4.02 0.11 -2.06 -2.44 132.00 134.79 2iwt h PRO 119 Ca -0.39 0.00 -0.28 0.00 0.11 0.00 0.00 66.00 65.44 2iwt h PRO 119 Cb 1.20 0.00 -0.05 0.00 0.11 0.00 0.00 31.00 32.26 2iwt h PRO 119 CO 0.56 0.00 -2.27 -1.13 -0.21 0.00 0.00 178.00 174.95 2iwt n SER 120 N -2.65 0.13 -1.39 -2.05 3.41 -1.26 -5.01 113.62 104.80 2iwt n SER 120 Ca -0.02 0.00 -0.10 0.00 -0.26 0.00 0.00 58.87 58.49 2iwt n SER 120 Cb 0.33 1.21 0.01 0.00 -0.26 0.00 0.00 64.21 65.50 2iwt n SER 120 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2iwt n GLY 121 N 1.67 0.05 0.54 5.00 0.00 -0.92 -4.94 105.19 106.60 2iwt n GLY 121 Ca -0.26 -0.40 0.05 0.00 0.00 0.00 0.00 46.02 45.42 2iwt n GLY 121 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2iwt n ARG 122 N -2.16 1.92 -0.18 1.61 1.74 -1.26 -4.62 116.66 113.71 2iwt n ARG 122 Ca -0.08 -1.67 0.30 0.00 -0.77 0.00 0.00 57.85 55.63 2iwt n ARG 122 Cb 0.57 -1.24 0.70 0.00 -1.02 0.00 0.00 32.46 31.47 2iwt n ARG 122 CO 0.00 0.00 0.00 0.93 -1.52 0.00 0.00 177.63 177.04 2iwt h GLU 123 N 2.00 0.00 -0.67 5.56 3.07 -1.91 0.15 114.58 122.77 2iwt h GLU 123 Ca 0.00 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.86 2iwt h GLU 123 Cb 0.61 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.52 2iwt h GLU 123 CO 0.00 0.00 0.00 0.27 -1.40 0.00 0.00 179.01 177.88 2iwt n ASN 124 N -3.86 4.58 -4.72 1.42 0.23 -1.26 -0.76 115.26 110.89 2iwt n ASN 124 Ca 0.20 -2.68 -0.36 0.00 -0.53 0.00 0.00 54.58 51.21 2iwt n ASN 124 Cb 1.12 -0.63 -0.08 0.00 -2.08 0.00 0.00 39.78 38.11 2iwt n ASN 124 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 2iwt s ALA 125 N -2.29 3.63 0.21 -2.53 0.00 0.51 -4.52 121.76 116.76 2iwt s ALA 125 Ca 0.42 -0.60 0.02 0.00 0.00 0.00 0.00 51.96 51.80 2iwt s ALA 125 Cb 0.32 -2.31 -0.05 0.00 0.00 0.00 0.00 23.12 21.07 2iwt s ALA 125 CO 0.13 0.06 0.04 -0.06 0.00 0.00 0.00 175.76 175.93 2iwt s PHE 126 N 0.55 1.35 -0.02 0.00 0.08 -0.78 -0.93 117.98 118.25 2iwt s PHE 126 Ca 0.12 -1.08 -0.04 0.00 0.12 0.00 0.00 56.93 56.05 2iwt s PHE 126 Cb -0.12 -0.78 0.00 0.00 -0.57 0.00 0.00 43.02 41.55 2iwt s PHE 126 CO 0.02 -0.26 0.09 1.03 -0.10 0.00 0.00 175.22 176.00 2iwt s ARG 127 N -3.96 0.27 -0.16 0.44 0.52 0.26 -1.05 118.95 115.27 2iwt s ARG 127 Ca 0.30 -0.16 -0.09 0.00 -0.52 0.00 0.00 55.73 55.26 2iwt s ARG 127 Cb 0.07 0.11 -0.05 0.00 0.52 0.00 0.00 34.95 35.61 2iwt s ARG 127 CO 0.08 -0.05 0.16 0.42 0.02 0.00 0.00 175.30 175.92 2iwt s ILE 128 N -0.67 5.42 0.14 1.52 1.01 -1.26 -0.50 121.20 126.86 2iwt s ILE 128 Ca -0.07 0.25 -0.00 0.00 0.00 0.00 0.00 60.65 60.82 2iwt s ILE 128 Cb -0.05 -3.47 -0.04 0.00 0.01 0.00 0.00 42.46 38.92 2iwt s ILE 128 CO 0.00 0.50 0.04 -1.61 0.00 0.00 0.00 174.94 173.87 2iwt s GLU 129 N -0.16 0.95 0.51 2.79 0.41 -0.34 -1.76 118.70 121.10 2iwt s GLU 129 Ca 0.12 -1.45 0.08 0.00 -0.41 0.00 0.00 54.97 53.31 2iwt s GLU 129 Cb -0.12 0.11 0.05 0.00 -1.78 0.00 0.00 34.13 32.40 2iwt s GLU 129 CO 0.01 -0.22 0.70 0.21 -0.49 0.00 0.00 175.26 175.47 2iwt s LYS 130 N -4.01 2.52 0.19 1.61 2.47 -1.26 -1.43 119.74 119.82 2iwt s LYS 130 Ca 0.23 -1.42 -0.14 0.00 -1.56 0.00 0.00 55.97 53.09 2iwt s LYS 130 Cb 0.07 -2.68 0.01 0.00 -1.46 0.00 0.00 37.83 33.77 2iwt s LYS 130 CO 0.02 -0.62 0.42 1.52 0.16 0.00 0.00 175.35 176.85 2iwt s TYR 131 N -2.55 0.12 -0.06 4.03 1.13 -1.26 -4.85 117.35 113.91 2iwt s TYR 131 Ca 0.59 -0.48 -0.30 0.00 -1.41 0.00 0.00 57.07 55.47 2iwt s TYR 131 Cb -0.08 0.20 -0.06 0.00 -1.10 0.00 0.00 41.96 40.91 2iwt s TYR 131 CO 0.37 -0.84 1.83 0.45 -2.51 0.00 0.00 175.55 174.84 2iwt s SER 132 N -2.92 6.42 0.00 -0.18 0.15 -1.26 -2.02 113.70 113.89 2iwt s SER 132 Ca 0.13 2.28 0.00 0.00 0.70 0.00 0.00 55.95 59.06 2iwt s SER 132 Cb 0.01 -2.53 0.00 0.00 -1.71 0.00 0.00 66.02 61.79 2iwt s SER 132 CO -0.01 -1.13 0.00 0.61 1.20 0.00 0.00 173.24 173.91 2iwt n GLY 133 N 4.53 0.63 3.75 9.45 0.00 -1.26 -5.05 105.19 117.24 2iwt n GLY 133 Ca 0.20 -0.74 -0.40 0.00 0.00 0.00 0.00 46.02 45.08 2iwt n GLY 133 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2iwt s ALA 134 N -2.00 3.34 0.59 4.61 0.00 -0.86 -5.05 121.76 122.40 2iwt s ALA 134 Ca 0.00 0.53 -0.14 0.00 0.00 0.00 0.00 51.96 52.35 2iwt s ALA 134 Cb 0.00 -3.17 -0.04 0.00 0.00 0.00 0.00 23.12 19.91 2iwt s ALA 134 CO 0.00 0.15 1.03 -1.21 0.00 0.00 0.00 175.76 175.73 2iwt s GLU 135 N -0.76 3.46 0.48 0.00 0.41 -1.26 -4.98 118.70 116.06 2iwt s GLU 135 Ca 0.41 1.02 -0.24 0.00 -0.41 0.00 0.00 54.97 55.76 2iwt s GLU 135 Cb -0.24 -2.06 -0.07 0.00 -1.78 0.00 0.00 34.13 29.97 2iwt s GLU 135 CO 0.30 -0.68 1.39 1.55 -0.49 0.00 0.00 175.26 177.32 2iwt n VAL 136 N -2.21 3.11 -0.84 2.63 3.14 -1.26 -1.84 118.33 121.05 2iwt n VAL 136 Ca 0.07 -0.50 0.00 0.00 -2.96 0.00 0.00 64.34 60.95 2iwt n VAL 136 Cb 0.53 -1.75 0.00 0.00 -1.06 0.00 0.00 33.84 31.57 2iwt n VAL 136 CO 0.00 0.00 0.00 1.41 -6.46 0.00 0.00 176.83 171.78 2iwt n HIS 137 N -0.49 0.00 -4.42 1.45 8.25 -1.26 -5.00 115.22 113.75 2iwt n HIS 137 Ca 0.07 0.00 -0.34 0.00 -0.26 0.00 0.00 57.72 57.19 2iwt n HIS 137 Cb 0.42 -0.57 -0.10 0.00 1.12 0.00 0.00 29.99 30.86 2iwt n HIS 137 CO 0.00 0.00 0.00 -1.21 0.64 0.00 0.00 176.34 175.77 2iwt s GLU 138 N -0.41 2.83 0.26 -0.41 2.02 -0.77 -4.48 118.70 117.74 2iwt s GLU 138 Ca 0.00 -0.53 -0.03 0.00 0.02 0.00 0.00 54.97 54.43 2iwt s GLU 138 Cb 0.00 -2.68 -0.02 0.00 0.10 0.00 0.00 34.13 31.53 2iwt s GLU 138 CO 0.00 0.66 0.32 0.71 0.02 0.00 0.00 175.26 176.97 2iwt s TYR 139 N -0.93 1.00 0.13 1.61 2.02 -0.27 -4.74 117.35 116.17 2iwt s TYR 139 Ca 0.15 -1.22 0.05 0.00 -0.37 0.00 0.00 57.07 55.68 2iwt s TYR 139 Cb -0.11 -0.27 -0.04 0.00 -0.40 0.00 0.00 41.96 41.14 2iwt s TYR 139 CO 0.05 -0.88 -0.12 -1.59 -1.57 0.00 0.00 175.55 171.44 2iwt s LYS 140 N -3.78 1.03 0.07 -0.62 -2.85 -0.52 -0.81 119.74 112.25 2iwt s LYS 140 Ca 0.33 -1.31 0.05 0.00 -1.00 0.00 0.00 55.97 54.04 2iwt s LYS 140 Cb 0.03 -0.78 -0.04 0.00 -2.06 0.00 0.00 37.83 34.98 2iwt s LYS 140 CO 0.15 0.13 -0.07 -0.51 0.10 0.00 0.00 175.35 175.15 2iwt s LEU 141 N -2.71 3.16 0.02 2.77 1.43 -1.26 -1.20 118.68 120.89 2iwt s LEU 141 Ca 0.11 -0.26 0.02 0.00 -1.03 0.00 0.00 54.13 52.97 2iwt s LEU 141 Cb -0.02 -1.89 -0.02 0.00 0.03 0.00 0.00 46.19 44.29 2iwt s LEU 141 CO 0.02 0.22 -0.06 -0.04 0.23 0.00 0.00 176.35 176.71 2iwt s MET 142 N -1.94 0.46 -0.02 1.70 -1.94 0.34 -1.13 119.30 116.78 2iwt s MET 142 Ca 0.21 -0.52 -0.26 0.00 -1.71 0.00 0.00 55.69 53.41 2iwt s MET 142 Cb -0.11 -0.30 -0.04 0.00 2.01 0.00 0.00 34.83 36.39 2iwt s MET 142 CO 0.12 0.06 0.80 0.45 -0.01 0.00 0.00 175.02 176.45 2iwt s SER 143 N -1.00 7.16 -0.06 3.03 0.15 0.14 -0.57 113.70 122.54 2iwt s SER 143 Ca -0.06 1.40 0.24 0.00 0.70 0.00 0.00 55.95 58.23 2iwt s SER 143 Cb -0.07 -2.47 0.44 0.00 -1.71 0.00 0.00 66.02 62.21 2iwt s SER 143 CO 0.00 -0.12 1.17 -1.54 1.20 0.00 0.00 173.24 173.95 2iwt n SER 144 N 3.53 1.22 0.00 5.45 3.41 -0.11 -1.96 113.62 125.18 2iwt n SER 144 Ca 0.00 -2.20 0.00 0.00 -0.26 0.00 0.00 58.87 56.41 2iwt n SER 144 Cb 0.51 -0.35 0.00 0.00 -0.26 0.00 0.00 64.21 64.11 2iwt n SER 144 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2iwt n GLY 145 N 0.16 -0.27 0.52 5.00 0.00 -1.21 -4.63 105.19 104.77 2iwt n GLY 145 Ca 0.08 0.00 0.05 0.00 0.00 0.00 0.00 46.02 46.15 2iwt n GLY 145 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2iwt n ASP 146 N -1.85 2.65 -3.63 1.61 10.43 -1.26 -4.89 116.55 119.61 2iwt n ASP 146 Ca 0.00 -1.91 -0.03 0.00 2.57 0.00 0.00 54.79 55.42 2iwt n ASP 146 Cb 0.00 -0.17 -0.00 0.00 1.84 0.00 0.00 41.12 42.79 2iwt n ASP 146 CO 0.00 0.00 0.00 -1.66 -1.07 0.00 0.00 177.20 174.47 2iwt s TRP 147 N -0.97 -0.06 -0.17 1.24 1.48 -1.26 -5.15 118.94 114.05 2iwt s TRP 147 Ca 0.19 -0.25 0.01 0.00 -1.06 0.00 0.00 56.10 54.98 2iwt s TRP 147 Cb 0.10 0.65 0.03 0.00 -1.16 0.00 0.00 33.47 33.08 2iwt s TRP 147 CO 0.13 -0.79 -0.16 0.00 -4.06 0.00 0.00 176.95 172.07 2iwt s GLN 149 N 1.39 0.31 0.53 0.00 2.00 -0.83 -4.98 119.66 118.08 2iwt s GLN 149 Ca 0.04 0.41 -0.19 0.00 -2.00 0.00 0.00 55.36 53.62 2iwt s GLN 149 Cb -0.14 0.11 -0.06 0.00 0.80 0.00 0.00 33.01 33.72 2iwt s GLN 149 CO -0.11 -0.06 1.09 -0.51 -0.50 0.00 0.00 175.29 175.20 2iwt s ASP 150 N 0.33 5.93 -0.14 6.67 1.01 -1.26 -0.68 116.67 128.53 2iwt s ASP 150 Ca -0.02 2.03 -0.07 0.00 0.71 0.00 0.00 52.55 55.20 2iwt s ASP 150 Cb -0.03 -2.57 -0.04 0.00 1.01 0.00 0.00 42.92 41.29 2iwt s ASP 150 CO -0.01 -1.07 0.13 -0.76 0.21 0.00 0.00 175.17 173.67 2iwt s LEU 151 N -3.82 4.30 0.00 1.23 1.43 -0.29 -3.37 118.68 118.17 2iwt s LEU 151 Ca 0.69 0.40 0.00 0.00 -1.03 0.00 0.00 54.13 54.19 2iwt s LEU 151 Cb -0.20 -2.06 0.00 0.00 0.03 0.00 0.00 46.19 43.96 2iwt s LEU 151 CO 0.26 0.36 0.00 0.61 0.23 0.00 0.00 176.35 177.81 2iwt n GLY 152 N 2.33 4.17 3.05 -3.19 0.00 -0.03 -1.92 105.19 109.60 2iwt n GLY 152 Ca -0.19 -1.81 -0.27 0.00 0.00 0.00 0.00 46.02 43.75 2iwt n GLY 152 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2iwt s VAL 153 N -1.65 1.38 -0.35 1.61 1.01 -1.26 -1.58 120.40 119.56 2iwt s VAL 153 Ca 0.00 -0.59 -0.22 0.00 0.00 0.00 0.00 61.98 61.17 2iwt s VAL 153 Cb 0.00 -1.27 0.01 0.00 0.00 0.00 0.00 36.38 35.12 2iwt s VAL 153 CO 0.00 0.42 0.73 -0.36 0.00 0.00 0.00 175.10 175.88 2iwt s PHE 154 N 0.89 3.14 -0.11 5.22 0.08 0.18 -4.93 117.98 122.45 2iwt s PHE 154 Ca -0.09 0.51 0.03 0.00 0.12 0.00 0.00 56.93 57.50 2iwt s PHE 154 Cb -0.15 -3.28 0.01 0.00 -0.57 0.00 0.00 43.02 39.02 2iwt s PHE 154 CO 0.00 -0.67 -0.22 1.03 -0.10 0.00 0.00 175.22 175.26 2iwt s ARG 155 N 2.94 2.89 -0.79 0.44 0.52 -1.26 -1.77 118.95 121.92 2iwt s ARG 155 Ca 0.29 -0.82 -0.05 0.00 -0.52 0.00 0.00 55.73 54.63 2iwt s ARG 155 Cb -0.14 -2.26 0.20 0.00 0.52 0.00 0.00 34.95 33.28 2iwt s ARG 155 CO 0.16 0.08 0.66 0.16 0.02 0.00 0.00 175.30 176.38 2iwt s ASP 156 N 0.58 5.93 0.00 0.23 -4.77 -1.26 -4.93 116.67 112.44 2iwt s ASP 156 Ca -0.14 -3.14 0.00 0.00 -3.30 0.00 0.00 52.55 45.97 2iwt s ASP 156 Cb -0.17 -1.97 0.00 0.00 -1.09 0.00 0.00 42.92 39.69 2iwt s ASP 156 CO 0.04 -0.35 0.40 0.18 0.70 0.00 0.00 175.17 176.14 2iwt n LEU 157 N 3.18 0.00 -0.07 2.11 4.77 -1.26 -0.92 117.00 124.80 2iwt n LEU 157 Ca 0.14 0.08 0.14 0.00 -0.03 0.00 0.00 56.01 56.34 2iwt n LEU 157 Cb 0.40 -0.08 0.56 0.00 -2.33 0.00 0.00 43.42 41.97 2iwt n LEU 157 CO 0.35 -0.08 0.82 0.29 -1.33 0.00 0.00 177.39 177.45 2iwt n LYS 158 N -0.90 0.44 0.00 3.23 5.02 -1.26 -4.95 118.16 119.73 2iwt n LYS 158 Ca 0.00 -0.15 0.00 0.00 -2.02 0.00 0.00 58.31 56.14 2iwt n LYS 158 Cb 0.08 -1.50 0.00 0.00 -0.02 0.00 0.00 35.03 33.60 2iwt n LYS 158 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 2iwt n GLY 159 N 1.36 1.77 0.00 0.72 0.00 -0.10 -5.18 105.19 103.76 2iwt n GLY 159 Ca 0.12 -0.77 0.00 0.00 0.00 0.00 0.00 46.02 45.36 2iwt n GLY 159 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2iwt n GLY 160 N 0.41 1.15 3.75 -0.02 0.00 -1.25 -5.02 105.19 104.22 2iwt n GLY 160 Ca 0.00 -0.82 -0.37 0.00 0.00 0.00 0.00 46.02 44.83 2iwt n GLY 160 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2iwt s ALA 161 N -2.00 2.64 -0.21 4.61 0.00 -1.26 -4.72 121.76 120.83 2iwt s ALA 161 Ca 0.00 1.07 -0.08 0.00 0.00 0.00 0.00 51.96 52.96 2iwt s ALA 161 Cb 0.00 -3.47 -0.04 0.00 0.00 0.00 0.00 23.12 19.61 2iwt s ALA 161 CO 0.00 -1.16 0.07 -1.58 0.00 0.00 0.00 175.76 173.09 2iwt s TRP 162 N -1.52 3.20 -0.03 0.00 0.51 -1.26 -4.61 118.94 115.22 2iwt s TRP 162 Ca 0.75 -0.06 0.03 0.00 -2.12 0.00 0.00 56.10 54.69 2iwt s TRP 162 Cb -0.32 -2.14 -0.03 0.00 -0.81 0.00 0.00 33.47 30.16 2iwt s TRP 162 CO 0.36 -0.01 -0.09 -0.06 -0.51 0.00 0.00 176.95 176.65 2iwt s PHE 163 N 0.81 2.86 -0.02 -1.98 0.08 -0.73 -1.04 117.98 117.96 2iwt s PHE 163 Ca 0.04 -0.04 -0.26 0.00 0.12 0.00 0.00 56.93 56.78 2iwt s PHE 163 Cb -0.13 -1.64 -0.04 0.00 -0.57 0.00 0.00 43.02 40.63 2iwt s PHE 163 CO 0.02 0.32 0.81 -1.17 -0.10 0.00 0.00 175.22 175.10 2iwt s LEU 164 N -1.07 4.36 0.00 -0.37 2.96 -0.57 0.52 118.68 124.51 2iwt s LEU 164 Ca 0.14 1.40 0.00 0.00 -0.22 0.00 0.00 54.13 55.45 2iwt s LEU 164 Cb -0.11 -3.28 0.00 0.00 0.50 0.00 0.00 46.19 43.30 2iwt s LEU 164 CO 0.04 -0.14 0.00 0.61 -1.32 0.00 0.00 176.35 175.54 2iwt n GLY 165 N 2.89 2.15 3.50 7.98 0.00 -0.62 -1.53 105.19 119.56 2iwt n GLY 165 Ca 0.01 -0.90 -0.43 0.00 0.00 0.00 0.00 46.02 44.70 2iwt n GLY 165 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2iwt s ALA 166 N -1.00 3.15 0.16 4.61 0.00 -0.42 -0.85 121.76 127.41 2iwt s ALA 166 Ca 0.00 -1.45 -0.24 0.00 0.00 0.00 0.00 51.96 50.27 2iwt s ALA 166 Cb 0.00 -3.76 0.07 0.00 0.00 0.00 0.00 23.12 19.43 2iwt s ALA 166 CO 0.00 -2.49 1.00 -0.08 0.00 0.00 0.00 175.76 174.19 2iwt s THR 167 N 3.93 0.00 0.14 0.00 -1.32 -1.22 -4.69 115.64 112.48 2iwt s THR 167 Ca 0.27 -0.63 0.11 0.00 -1.21 0.00 0.00 61.69 60.23 2iwt s THR 167 Cb -0.14 -2.24 -0.04 0.00 -1.51 0.00 0.00 72.50 68.56 2iwt s THR 167 CO 0.16 0.00 -0.26 -1.61 -2.21 0.00 0.00 174.62 170.70 2iwt s GLU 168 N -2.93 1.40 0.42 7.08 0.41 -1.26 -3.70 118.70 120.12 2iwt s GLU 168 Ca 0.15 -1.36 -0.15 0.00 -0.41 0.00 0.00 54.97 53.20 2iwt s GLU 168 Cb -0.01 -1.87 -0.08 0.00 -1.78 0.00 0.00 34.13 30.39 2iwt s GLU 168 CO 0.03 0.44 0.84 -1.25 -0.49 0.00 0.00 175.26 174.83 2iwt s PRO 169 N -2.13 3.95 0.76 0.39 0.04 -1.26 -5.00 135.00 131.75 2iwt s PRO 169 Ca 0.15 0.74 -0.14 0.00 0.04 0.00 0.00 61.00 61.78 2iwt s PRO 169 Cb -0.10 -2.30 0.06 0.00 0.04 0.00 0.00 34.50 32.20 2iwt s PRO 169 CO 0.06 -0.05 1.21 1.52 0.04 0.00 0.00 177.00 179.79 2iwt s TYR 170 N -2.31 1.94 -0.23 0.56 1.13 -1.26 -4.51 117.35 112.67 2iwt s TYR 170 Ca 0.56 1.63 -0.19 0.00 -1.41 0.00 0.00 57.07 57.65 2iwt s TYR 170 Cb -0.10 -3.49 -0.03 0.00 -1.10 0.00 0.00 41.96 37.24 2iwt s TYR 170 CO 0.25 -2.75 0.57 -1.58 -2.51 0.00 0.00 175.55 169.54 2iwt s HIS 171 N -2.03 3.33 -0.22 -3.49 5.65 -0.81 -4.93 115.29 112.79 2iwt s HIS 171 Ca 0.74 0.79 -0.25 0.00 0.25 0.00 0.00 55.06 56.59 2iwt s HIS 171 Cb -0.29 -2.76 -0.01 0.00 -1.18 0.00 0.00 32.58 28.34 2iwt s HIS 171 CO 0.48 -0.22 0.83 0.08 -0.65 0.00 0.00 174.74 175.26 2iwt s VAL 172 N 2.08 4.85 0.31 0.89 1.01 -1.26 -4.39 120.40 123.89 2iwt s VAL 172 Ca 0.25 1.60 0.09 0.00 0.00 0.00 0.00 61.98 63.92 2iwt s VAL 172 Cb -0.16 -4.13 -0.06 0.00 0.00 0.00 0.00 36.38 32.04 2iwt s VAL 172 CO 0.09 -0.04 -0.09 0.68 0.00 0.00 0.00 175.10 175.74 2iwt s VAL 173 N 2.60 2.05 0.07 2.92 -7.23 0.01 -1.40 120.40 119.42 2iwt s VAL 173 Ca 0.36 -2.20 0.04 0.00 -1.81 0.00 0.00 61.98 58.38 2iwt s VAL 173 Cb -0.16 -2.54 -0.03 0.00 0.56 0.00 0.00 36.38 34.22 2iwt s VAL 173 CO 0.09 -0.26 -0.12 0.68 -0.31 0.00 0.00 175.10 175.18 2iwt s VAL 174 N -2.75 0.94 -0.31 1.32 -7.23 -0.63 -1.11 120.40 110.64 2iwt s VAL 174 Ca 0.31 -1.32 -0.08 0.00 -1.81 0.00 0.00 61.98 59.08 2iwt s VAL 174 Cb 0.02 -1.01 0.01 0.00 0.56 0.00 0.00 36.38 35.95 2iwt s VAL 174 CO 0.15 -0.33 0.13 -0.36 -0.31 0.00 0.00 175.10 174.37 2iwt s PHE 175 N -1.53 3.18 -0.33 2.82 0.40 -1.26 -2.01 117.98 119.25 2iwt s PHE 175 Ca -0.02 -0.83 -0.12 0.00 -0.60 0.00 0.00 56.93 55.35 2iwt s PHE 175 Cb -0.09 -2.32 -0.02 0.00 0.51 0.00 0.00 43.02 41.11 2iwt s PHE 175 CO 0.01 -0.54 0.22 0.21 0.70 0.00 0.00 175.22 175.82 2iwt s LYS 176 N 1.55 3.51 0.00 0.44 2.20 -0.89 -0.96 119.74 125.60 2iwt s LYS 176 Ca 0.03 -0.63 -0.37 0.00 -0.36 0.00 0.00 55.97 54.64 2iwt s LYS 176 Cb -0.17 -3.76 -0.16 0.00 -1.51 0.00 0.00 37.83 32.22 2iwt s LYS 176 CO 0.04 -0.42 1.43 1.17 -0.36 0.00 0.00 175.35 177.22 2iwt n LYS 177 N 5.08 1.14 -4.00 4.03 3.00 -1.26 -0.86 118.16 125.29 2iwt n LYS 177 Ca -0.13 0.41 -0.35 0.00 -0.00 0.00 0.00 58.31 58.25 2iwt n LYS 177 Cb 0.50 -2.07 -0.06 0.00 0.00 0.00 0.00 35.03 33.40 2iwt n LYS 177 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 2iwt s ALA 178 N 1.16 3.75 0.22 3.14 0.00 0.14 -4.82 121.76 125.35 2iwt s ALA 178 Ca 0.88 -0.75 -0.32 0.00 0.00 0.00 0.00 51.96 51.77 2iwt s ALA 178 Cb -0.98 -1.79 -0.12 0.00 0.00 0.00 0.00 23.12 20.22 2iwt s ALA 178 CO 0.51 0.66 1.65 -2.30 0.00 0.00 0.00 175.76 176.29 2iwt n PRO 179 N 1.57 2.59 -0.10 0.00 -0.02 -1.26 -4.57 135.00 133.21 2iwt n PRO 179 Ca -0.16 0.93 -0.06 0.00 -2.02 0.00 0.00 63.50 62.19 2iwt n PRO 179 Cb 0.54 -2.74 0.01 0.00 -0.02 0.00 0.00 33.50 31.29 2iwt n PRO 179 CO 0.00 0.00 0.00 -1.00 1.98 0.00 0.00 175.50 176.48 2iwt h PRO 180 N 6.07 0.17 0.00 0.52 0.13 -1.97 -3.49 132.00 133.43 2iwt h PRO 180 Ca -0.44 -0.01 0.00 0.00 -0.87 0.00 0.00 66.00 64.68 2iwt h PRO 180 Cb 1.22 -0.04 0.00 0.00 0.13 0.00 0.00 31.00 32.31 2iwt h PRO 180 CO 0.90 0.11 0.00 0.00 -0.23 0.00 0.00 178.00 178.78